87745-27-5

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: 87745-27-5, H-tyr-ol.hcl, (s)-4-(2-amino-3-hydroxypropyl)phenol hydrochloride, H-tyr-ol, 4-[(2s)-2-amino-3-hydroxypropyl]phenol;hydrochloride, Mfcd00038953

Molecular Formula

C₉H₁₄ClNO₂

Molecular Weight

203.66 g/mol

InChI Key

PNGCRFWYSRUQTB-QRPNPIFTSA-N

FDA UNII

A482EX24NS

1 2D Structure

87745-27-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2S)-2-amino-3-hydroxypropyl]phenol;hydrochloride

2.1.2 InChI

InChI=1S/C9H13NO2.ClH/c10-8(6-11)5-7-1-3-9(12)4-2-7;/h1-4,8,11-12H,5-6,10H2;1H/t8-;/m0./s1

2.1.3 InChI Key

PNGCRFWYSRUQTB-QRPNPIFTSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CC(CO)N)O.Cl

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C[C@@H](CO)N)O.Cl

2.2 Other Identifiers

2.2.1 UNII

A482EX24NS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 87745-27-5

2. H-tyr-ol.hcl

3. (s)-4-(2-amino-3-hydroxypropyl)phenol Hydrochloride

4. H-tyr-ol

5. 4-[(2s)-2-amino-3-hydroxypropyl]phenol;hydrochloride

6. Mfcd00038953

7. L-tyrosinol Hcl

8. H-tyr-ol Hcl

9. 4-[(2s)-2-amino-3-hydroxypropyl]phenol Hydrochloride

10. Schembl1168215

11. L-tyrosinol Hydrochloride, 98%

12. Pngcrfwysruqtb-qrpnpiftsa-n

13. Akos015849170

14. Akos015889939

15. Cs-w015445

16. Ds-4342

17. En300-56285

18. T-9400

19. A842359

20. (s)-4-(2-amino-3 -hydroxypropyl)phenol Hydrochloride

21. 4-((s)-2-amino-3-hydroxy-propyl)-phenol Hydrochloride

22. Z203038576

23. (s)-2-amino-3-(4-hydroxyphenyl)-1-propanol Hydrochloride

2.4 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄ClNO₂
Molecular Weight	203.66 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.5
Heavy Atom Count	13
Formal Charge	0
Complexity	122
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2